An icosahedral Ta12 2+ cluster with spherical aromaticity
An icosahedral Ta12 2+ cluster with spherical aromaticity
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DOI：
10.1039/c3dt53097c
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发表时间：
2014-01-01
影响因子：
4
通讯作者：
Jiang, Gang
中科院分区：
文献类型：
--
作者：
Du, Jiguang;Sun, Xiyuan;Jiang, Gang
在DFT框架内发现了具有球形芳构性的高稳定性二十面体簇（Ta-12(2+)）。高对称性、短键长、高振动频率、大HOMO-LUMO间隙和负NICS(0)值证实了二十面体Ta-12（2+）团簇的球形芳构性。二十面体Ta-12（2+）簇是具有58个价电子的裸金属簇的第一个例子。电子密度拓扑分析（QTAIM和ELF）表明在二十面体结构中存在三中心共享相互作用。对红外光谱和吸收光谱进行了理论模拟，为进一步实验证实二十面体结构的存在提供了方便。
A high-stability icosahedral cluster (Ta-12 (2+)) with spherical aromaticity was found within a DFT framework. The spherical aromaticity of the icosahedral Ta-12 (2+) cluster was confirmed by a high symmetry, a short bond length, a high vibrational frequency, a large HOMO-LUMO gap and negative NICS(0) values. The icosahedral Ta-12 (2+) cluster is the first example of a bare metal cluster with a total of 58 valence electrons. The electron density topological analyses (QTAIM and ELF) indicate that three-center shared interactions exist in the icosahedral structure. The IR and absorption spectra were theoretically simulated as a convenient way to confirm the existence of the icosahedral structure in further experiments.